4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine

C27H25F3N4O3S2 — CID 59239718

IUPAC4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3=CCC(N4CCOCC4)CC3)cnc21
InChIInChI=1S/C27H25F3N4O3S2/c28-27(29,30)24-17-38-26(32-24)23-16-34(39(35,36)21-4-2-1-3-5-21)25-22(23)14-19(15-31-25)18-6-8-20(9-7-18)33-10-12-37-13-11-33/h1-6,14-17,20H,7-13H2
InChIKeyAKXQCHHHXYGOKJ-UHFFFAOYSA-N
MW574.65 g/mol
LogP5.68
Rot. Bonds5

About 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine

4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine (PubChem CID 59239718) has the molecular formula C27H25F3N4O3S2 and a molecular weight of 574.65 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
PubChem CID59239718
Molecular FormulaC27H25F3N4O3S2
Molecular Weight574.65 g/mol
Exact Mass574.13
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3=CCC(N4CCOCC4)CC3)cnc21
InChIInChI=1S/C27H25F3N4O3S2/c28-27(29,30)24-17-38-26(32-24)23-16-34(39(35,36)21-4-2-1-3-5-21)25-22(23)14-19(15-31-25)18-6-8-20(9-7-18)33-10-12-37-13-11-33/h1-6,14-17,20H,7-13H2
InChIKeyAKXQCHHHXYGOKJ-UHFFFAOYSA-N
XLogP5.68
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

US9670204, 87 N-(6-(1-(3-(dimethylamino)propyl-sulfonyl)piperidin-4-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 90446642
US9670204, 80 N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78426289
US9670204, 100 4-(2,4-difluorophenyl)-N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-N-methylthiazol-2-amine
CID 78426572
US9670204, 83 4-(3,4-difluorophenyl)-N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-N-methylthiazol-2-amine
CID 78428038
US9670204, 84 N-(2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-N-methyl-4-(4-(trifluoromethyl)phenyl)thiazol-2-amine
CID 90420330
N-(2-ethyl-6-morpholin-4-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
CID 117628557
US9670204, 58 3-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-ylsulfonyl)propan-1-ol
CID 78425996
US9670204, 94 3-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-ylsulfonyl)propan-1-ol
CID 78426703
5-Pyridin-2-yl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 89579611
US9670204, 93 3-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-ylsulfonyl)propylacetate
CID 90420913
US9670204, 88 N-(2-ethyl-6-(1-(3-morpholinopropyl-sulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 90446640
US9670204, 91 N-(2-ethyl-6-(1-(2-morpholinoethylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 90446833

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine (CID 59239718) is 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine is O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3=CCC(N4CCOCC4)CC3)cnc21.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine?
The InChIKey is AKXQCHHHXYGOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3S2/c28-27(29,30)24-17-38-26(32-24)23-16-34(39(35,36)21-4-2-1-3-5-21)25-22(23)14-19(15-31-25)18-6-8-20(9-7-18)33-10-12-37-13-11-33/h1-6,14-17,20H,7-13H2.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine?
4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine has a molecular weight of 574.65 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine is sourced from PubChem (CID 59239718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).